v1v2v3 (latest)

Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation

7 June 2018

Papers citing "Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation"

33 / 33 papers shown

Title
Learning Flexible Forward Trajectories for Masked Molecular Diffusion Hyunjin Seo Taewon Kim Sihyun Yu SungSoo Ahn DiffM AI4CE 129 0 0 22 May 2025
MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design Zimo Yan Jie Zhang Zheng Xie Chang-rui Liu Yang Liu Yiping Song 87 0 0 22 Apr 2025
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation Mohit Pandey G. Subbaraj Artem Cherkasov Martin Ester Emmanuel Bengio AI4CE 117 1 0 08 Mar 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Changhao Nai Sihang Li Yaorui Shi Xiang Wang Kenji Kawaguchi Tat-Seng Chua 161 3 0 18 Feb 2025
3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery Xiuyuan Hu Guoqing Liu Can Chen Yang Zhao Jun Wang Xue Liu 99 2 0 07 Feb 2025
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning Peter Eckmann D. Wu G. Heinzelmann Michael K. Gilson Rose Yu AI4CE 78 0 0 15 Oct 2024
GP-MoLFormer: A Foundation Model For Molecular Generation Jerret Ross Brian M. Belgodere Samuel C. Hoffman Vijil Chenthamarakshan Youssef Mroueh Payel Das Payel Das 74 6 0 04 Apr 2024
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization Chaojie Ji Yijia Zheng Ruxin Wang Yunpeng Cai Hongyan Wu 76 18 0 14 Aug 2020
Learning the Travelling Salesperson Problem Requires Rethinking Generalization Chaitanya K. Joshi Quentin Cappart Louis-Martin Rousseau T. Laurent 180 119 0 12 Jun 2020
Benchmarking Graph Neural Networks Vijay Prakash Dwivedi Chaitanya K. Joshi Anh Tuan Luu T. Laurent Yoshua Bengio Xavier Bresson 426 940 0 02 Mar 2020
Learning Deep Generative Models of Graphs Yujia Li Oriol Vinyals Chris Dyer Razvan Pascanu Peter W. Battaglia GNN AI4CE 194 662 0 08 Mar 2018
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 102 329 0 24 Feb 2018
GraphRNN: Generating Realistic Graphs with Deep Auto-regressive Models Jiaxuan You Rex Ying Xiang Ren William L. Hamilton J. Leskovec GNN BDL 116 849 0 24 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 352 1,368 0 12 Feb 2018
GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders M. Simonovsky N. Komodakis GNN BDL 117 850 0 09 Feb 2018
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model Yibo Li L. Zhang Zhenming Liu 76 338 0 18 Jan 2018
In silico generation of novel, drug-like chemical matter using the LSTM neural network P. Ertl Richard A. Lewis E. Martin V. Polyakov 50 59 0 20 Dec 2017
Proximal Policy Optimization Algorithms John Schulman Filip Wolski Prafulla Dhariwal Alec Radford Oleg Klimov OffRL 499 19,065 0 20 Jul 2017
Inductive Representation Learning on Large Graphs William L. Hamilton Z. Ying J. Leskovec 509 15,247 0 07 Jun 2017
Retrosynthetic reaction prediction using neural sequence-to-sequence models Bowen Liu Bharath Ramsundar Prasad Kawthekar Jade Shi Joseph Gomes Quang Luu Nguyen Stephen Ho Jack L. Sloane P. Wender Vijay S. Pande 57 418 0 06 Jun 2017
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models G. L. Guimaraes Benjamín Sánchez-Lengeling Carlos Outeiral Pedro Luis Cunha Farias Alán Aspuru-Guzik GAN 80 525 0 30 May 2017
Molecular Generation with Recurrent Neural Networks (RNNs) E. Bjerrum Richard Threlfall 62 113 0 12 May 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 126 1,014 0 25 Apr 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 593 7,455 0 04 Apr 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 85 843 0 06 Mar 2017
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 164 2,932 0 07 Oct 2016
SeqGAN: Sequence Generative Adversarial Nets with Policy Gradient Lantao Yu Weinan Zhang Jun Wang Yong Yu GAN 72 2,401 0 18 Sep 2016
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 641 29,076 0 09 Sep 2016
OpenAI Gym Greg Brockman Vicki Cheung Ludwig Pettersson Jonas Schneider John Schulman Jie Tang Wojciech Zaremba OffRL ODL 223 5,077 0 05 Jun 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 151 1,449 0 02 Mar 2016
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 223 3,352 0 30 Sep 2015
Batch Normalization: Accelerating Deep Network Training by Reducing Internal Covariate Shift Sergey Ioffe Christian Szegedy OOD 463 43,305 0 11 Feb 2015
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 1.8K 150,115 0 22 Dec 2014